ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C22H21F4N5O3 — CID 26139333

IUPACethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cc(-c3ccccc3F)n[nH]1)CC2
InChIInChI=1S/C22H21F4N5O3/c1-2-34-21(33)19-14-12-30(9-7-18(14)31(29-19)10-8-22(24,25)26)20(32)17-11-16(27-28-17)13-5-3-4-6-15(13)23/h3-6,11H,2,7-10,12H2,1H3,(H,27,28)
InChIKeyPFZRILVBSAXGRQ-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.74
Rot. Bonds6

About ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26139333) has the molecular formula C22H21F4N5O3 and a molecular weight of 479.43 g/mol. Its IUPAC name is ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26139333
Molecular FormulaC22H21F4N5O3
Molecular Weight479.43 g/mol
Exact Mass479.16
IUPAC Nameethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cc(-c3ccccc3F)n[nH]1)CC2
InChIInChI=1S/C22H21F4N5O3/c1-2-34-21(33)19-14-12-30(9-7-18(14)31(29-19)10-8-22(24,25)26)20(32)17-11-16(27-28-17)13-5-3-4-6-15(13)23/h3-6,11H,2,7-10,12H2,1H3,(H,27,28)
InChIKeyPFZRILVBSAXGRQ-UHFFFAOYSA-N
XLogP3.74
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26139333) is ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cc(-c3ccccc3F)n[nH]1)CC2.
What is the InChIKey of ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is PFZRILVBSAXGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O3/c1-2-34-21(33)19-14-12-30(9-7-18(14)31(29-19)10-8-22(24,25)26)20(32)17-11-16(27-28-17)13-5-3-4-6-15(13)23/h3-6,11H,2,7-10,12H2,1H3,(H,27,28).
What are the key properties of ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 479.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26139333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).